G protein-coupled receptors (GPCRs) belong to the largest group of membrane receptors for transmembrane signal transduction. Ligand-induced activation of GPCRs triggers G protein activation followed by various signaling cascades. The uploaded data set help to understand structural and energetic determinants of ligand binding to GPCRs and GPCRs to G proteins.  In this dataset we presented the way how we performed molecular dynamics (MD) simulations by using both Anton 2 supercomputer and Gaussian accelerated MD method for production runs. Before the production runs, we run 90 ns equilibration with gradually reducing protein restraints in the first 40 ns using NAMD. We simulated two systems, beta-2 adrenergic receptor with norepinephrine bound (β₂AR-only) and the NE bound β2AR further bound with stimulatory G protein (G_s) (β₂AR-G_s). For the β₂AR-only system, one Anton simulation and three repeat GaMD simulations were performed. For the β₂AR-G_s systems, four Anton simulations and three repeat GaMD simulations were performed. The repeat runs for the same system are identical except the starting velocities. The needed restraint files used in equilibration, the simulation input files, forcefield parameters and structure files for both Anton 2 and GaMD simulations were provided. Short trajectories for each run of each system were uploaded as well. For each system, we analyzed the binding poses of NE, interaction energies between NE and β₂AR,  the conformational changes of the G_s protein, and the 2D potential of mean force (PMF). The original data related to the analyses and the codes for performing the analyses were provided as well. The codes proved in this data set can be reused free of charge. This data set corresponds to the paper "Elucidation of a dynamic interplay between a beta-2 adrenergic receptor, its agonist and stimulatory G protein"  (https://doi.org/10.1073/pnas.2215916120)

The dataset was collected based on our simulation setup files which were used by us to do conventional Equilibration, Production runs on Anton 2 supercomputer, and Gaussian accelerated molecular dynamics simulations (GaMD). The dataset also includes analyses and codes used for the analyses.